| UO22＋•nH2O和PuO22＋•nH2O (n＝2, 4, 5, 6)密度泛函理论研究 |
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| 引用本文： | 熊忠华,陈琦,郑秀梅,魏锡文.UO22＋•nH2O和PuO22＋•nH2O (n＝2, 4, 5, 6)密度泛函理论研究[J].化学学报,2005,63(7):572-576. |
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| 作者姓名： | 熊忠华 陈琦 郑秀梅 魏锡文 |
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| 作者单位： | (中国工程物理研究院 绵阳 621900);(重庆大学化学化工学院 重庆 400044) |
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| 摘 要： | 首先用密度泛函理论(DFT)方法研究了铀酰和钚酰离子的几何与电子结构, 计算结果与实验基本符合, 表明DFT方法也能用于含铀和钚重原子的化合物计算. 然后对铀酰和钚酰水合离子的几何构型、Mulliken集居数分布以及铀酰(钚酰)与配体水分子的结合能进行计算, 计算结果表明UO22＋?5H2O和PuO22＋?5H2O分别为铀酰和钚酰系列水合离子中最稳定的配合物.
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| 关 键 词： | 密度泛函理论 Mulliken集居数 结合能 |
| 收稿时间： | 2004-3-25 |
| 修稿时间： | 2004-12-5 |
Study on UO22＋•nH2O and PuO22＋•nH2O (n＝2, 4, 5, 6) by Means of Density Functional Theory |
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| Institution: | (China Academy of Engineering Physics, Mianyang 621900)(College of Chemistry & Chemical Engineering, Chongqing University, Chongqing 400044) |
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| Abstract: | The geometrical and electronic structures of UO22＋ and PuO22＋ have been studied by means of density functional theory (DFT). The calculated results are in fairly good agreement with experimental ones, showing that DFT method can also give reliable results for the calculation of the compounds containing heavy atoms. The fully optimized geometrical structure, Mulliken population and the binding energy between UO22＋ (PuO22＋) and H2O in UO22＋?nH2O (PuO22＋?nH2O) have also been studied. The calculated results show that UO22＋?5H2O and PuO22＋?5H2O are the most stable complexes in the series of hydrated ions UO22＋?nH2O and PuO22＋?nH2O. |
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| Keywords: | density functional theory Mulliken population binding energy |
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